%chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF107/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization pefurazoate CONF107 gas 0 1 O -0.1430211900 -1.6308706067 0.1524423639 O -2.8830373012 -0.6190720140 -0.9623768376 O -1.0447930472 -1.5461596673 2.1979652387 O -0.3585980788 2.9286814504 -1.1872693023 N -0.5193827392 1.1502406154 0.2065029939 N 1.5275863068 1.7212291443 -0.8112827177 N 3.3869801761 0.6595103592 -1.3394281991 C 0.0741681383 0.4015933082 1.3076134316 C -0.1317977354 1.0739360565 2.6628170589 C -1.9763845906 1.3021902124 0.2070099691 C -0.4474866078 -1.0331732653 1.2931135172 C 0.1515026137 1.9955556617 -0.6195452146 C 0.4283341201 2.4881407748 2.6974825546 C -2.6121560844 0.7045069045 -0.9945902752 C -0.5409888875 -2.9887794368 -0.0403395124 C 0.2637265331 -3.9916264155 0.7691873766 C -2.9815182551 1.2208713032 -2.1908009537 C 1.7815457618 -3.7876555877 0.7285717101 C 2.4942808479 2.6860748690 -0.9825806718 C 2.1298124049 0.5175524218 -1.0605438474 C -3.5151051261 0.1361893843 -2.9469482579 C -3.4268374759 -0.9507116417 -2.1476510985 C 3.6301315612 2.0058999235 -1.2850110750 C 2.2831339685 -2.7457610932 1.6810927092 C 3.1359357075 -1.7721252137 1.3873255099 H 1.1509342586 0.3343806802 1.1415058323 H -1.1865922892 1.0773370048 2.9445419833 H 0.3686019150 0.4594796191 3.4137892122 H -2.2454171998 2.3565496539 0.2702946031 H -2.3670173504 0.8230587686 1.1056208615 H 1.4788079507 2.5135306611 2.4013663846 H -0.1176035545 3.1651110572 2.0394537008 H 0.3637049167 2.8995305679 3.7041285178 H -0.3847783911 -3.1552629668 -1.1062153611 H -1.6080049967 -3.0963625051 0.1656375837 H 0.0206794594 -4.9744360876 0.3557988633 H -0.0809214363 -4.0078751019 1.8045619390 H -2.8710672812 2.2473886364 -2.4969933937 H 2.1198194050 -3.5678852734 -0.2882147763 H 2.2502832079 -4.7384521187 1.0021840080 H 2.2815616696 3.7345951255 -0.8719209286 H 1.5839810463 -0.4119747399 -1.0417067351 H -3.9107066489 0.1653286238 -3.9482148231 H -3.7083498639 -1.9823930938 -2.2780720483 H 4.6121799339 2.4101929920 -1.4698494126 H 1.9293056879 -2.8420256149 2.7049226874 H 3.4862606213 -1.0855197504 2.1469924640 H 3.5308321913 -1.6222590259 0.3899097433 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF107/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction pefurazoate CONF107 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF107/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum pefurazoate CONF107 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF107/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point pefurazoate CONF107 gas 0 1